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Chemical ID: 5758271
Chemical ID:
5758271
Name [?]:
methyl 1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-7-carboxylate
SMILES [?]:
COC(=O)c1cnn2c1nccc2
InChi [?]:
InChI=1/C8H7N3O2/c1-13-8(12)6-5-10-11-4-2-3-9-7(6)11/h2-5H,1H3
InChi Info:
AuxInfo=1/0/N:1,12,11,13,6,5,9,3,10,7,8,4,2/rA:13nCOCOCCNNCNCCC/rB:s1;s2;d3;s3;s5;d6;s7;d5s8;s9;d10;s11;s8d12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H7N3O2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.53584 |
Area: | 334.356 |
Solvation: | -2.82306 |
Coulombic: | -27.6683 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 177.16 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.17 |
LogP (Chemaxon): | 0.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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